data_A1D6S
# 
_chem_comp.id                                    A1D6S 
_chem_comp.name                                  "8-(1-methylpiperidin-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carbonitrile" 
_chem_comp.type                                  non-polymer 
_chem_comp.pdbx_type                             HETAIN 
_chem_comp.formula                               "C20 H27 N7 O3 S" 
_chem_comp.mon_nstd_parent_comp_id               ? 
_chem_comp.pdbx_synonyms                         ? 
_chem_comp.pdbx_formal_charge                    0 
_chem_comp.pdbx_initial_date                     2024-03-15 
_chem_comp.pdbx_modified_date                    2025-03-14 
_chem_comp.pdbx_ambiguous_flag                   N 
_chem_comp.pdbx_release_status                   REL 
_chem_comp.pdbx_replaced_by                      ? 
_chem_comp.pdbx_replaces                         ? 
_chem_comp.formula_weight                        445.538 
_chem_comp.one_letter_code                       ? 
_chem_comp.three_letter_code                     A1D6S 
_chem_comp.pdbx_model_coordinates_details        ? 
_chem_comp.pdbx_model_coordinates_missing_flag   N 
_chem_comp.pdbx_ideal_coordinates_details        Corina 
_chem_comp.pdbx_ideal_coordinates_missing_flag   N 
_chem_comp.pdbx_model_coordinates_db_code        8YNG 
_chem_comp.pdbx_subcomponent_list                ? 
_chem_comp.pdbx_processing_site                  PDBC 
_chem_comp.pdbx_pcm                              ? 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.alt_atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.charge 
_chem_comp_atom.pdbx_align 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_leaving_atom_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_n_terminal_atom_flag 
_chem_comp_atom.pdbx_backbone_atom_flag 
_chem_comp_atom.pdbx_c_terminal_atom_flag 
_chem_comp_atom.model_Cartn_x 
_chem_comp_atom.model_Cartn_y 
_chem_comp_atom.model_Cartn_z 
_chem_comp_atom.pdbx_model_Cartn_x_ideal 
_chem_comp_atom.pdbx_model_Cartn_y_ideal 
_chem_comp_atom.pdbx_model_Cartn_z_ideal 
_chem_comp_atom.pdbx_component_atom_id 
_chem_comp_atom.pdbx_component_comp_id 
_chem_comp_atom.pdbx_ordinal 
A1D6S C10  C1  C 0 1 N N N N N N 1.449  4.368  -26.849 -2.891 3.109  -0.006 C10  A1D6S 1  
A1D6S C15  C2  C 0 1 N N N N N N -4.270 7.745  -27.677 3.572  -0.829 -1.351 C15  A1D6S 2  
A1D6S C20  C3  C 0 1 N N N N N N 1.004  9.373  -26.166 -4.366 -1.537 -1.175 C20  A1D6S 3  
A1D6S C21  C4  C 0 1 N N N N N N -0.046 10.498 -25.986 -4.610 -3.047 -1.135 C21  A1D6S 4  
A1D6S C24  C5  C 0 1 N N N N N N -0.477 8.209  -24.561 -4.115 -1.571 1.308  C24  A1D6S 5  
A1D6S C26  C6  C 0 1 N N N N N N -1.210 11.516 -24.120 -5.615 -4.829 0.161  C26  A1D6S 6  
A1D6S C02  C7  C 0 1 Y N N N N N -1.940 5.824  -28.584 0.267  0.534  -0.372 C02  A1D6S 7  
A1D6S C04  C8  C 0 1 Y N N N N N -0.126 6.098  -27.136 -2.005 0.830  -0.131 C04  A1D6S 8  
A1D6S C05  C9  C 0 1 Y N N N N N 0.296  4.840  -27.440 -1.797 2.227  -0.132 C05  A1D6S 9  
A1D6S C06  C10 C 0 1 Y N N N N N -0.413 4.086  -28.341 -0.486 2.712  -0.263 C06  A1D6S 10 
A1D6S C08  C11 C 0 1 N N N N N N 1.708  6.423  -25.678 -4.338 1.122  0.111  C08  A1D6S 11 
A1D6S C09  C12 C 0 1 N N N N N N 2.113  5.153  -25.980 -4.166 2.579  0.119  C09  A1D6S 12 
A1D6S C12  C13 C 0 1 N N N N N N 0.061  8.234  -25.958 -3.459 -1.140 -0.007 C12  A1D6S 13 
A1D6S C14  C14 C 0 1 N N N N N N -3.567 7.752  -29.027 2.694  0.198  -0.631 C14  A1D6S 14 
A1D6S C16  C15 C 0 1 N N N N N N -5.043 9.029  -27.408 4.983  -0.259 -1.520 C16  A1D6S 15 
A1D6S C18  C16 C 0 1 N N N N N N -5.038 9.511  -29.888 4.679  1.064  0.614  C18  A1D6S 16 
A1D6S C19  C17 C 0 1 N N N N N N -4.527 8.114  -30.163 3.271  0.479  0.759  C19  A1D6S 17 
A1D6S C23  C18 C 0 1 N N N N N N -0.180 9.479  -23.747 -4.366 -3.080 1.276  C23  A1D6S 18 
A1D6S C27  C19 C 0 1 N N N N N N -6.352 12.093 -27.661 6.533  -1.939 1.241  C27  A1D6S 19 
A1D6S C30  C20 C 0 1 N N N N N N 3.391  4.626  -25.346 -5.300 3.443  0.255  C30  A1D6S 20 
A1D6S N01  N1  N 0 1 Y N N N N N -1.525 4.566  -28.895 0.500  1.842  -0.378 N01  A1D6S 21 
A1D6S N03  N2  N 0 1 Y N N N N N -1.226 6.576  -27.705 -0.951 0.029  -0.252 N03  A1D6S 22 
A1D6S N07  N3  N 0 1 N N N N N N 0.581  6.871  -26.240 -3.269 0.313  -0.006 N07  A1D6S 23 
A1D6S N13  N4  N 0 1 N N N N N N -3.125 6.374  -29.209 1.334  -0.331 -0.496 N13  A1D6S 24 
A1D6S N17  N5  N 0 1 N N N N N N -5.701 9.498  -28.603 5.489  0.149  -0.202 N17  A1D6S 25 
A1D6S N22  N6  N 0 1 N N N N N N -0.095 10.728 -24.526 -5.239 -3.408 0.142  N22  A1D6S 26 
A1D6S N31  N7  N 0 1 N N N N N N 4.255  4.164  -24.944 -6.199 4.128  0.363  N31  A1D6S 27 
A1D6S O11  O1  O 0 1 N N N N N N 2.327  7.081  -24.909 -5.452 0.643  0.221  O11  A1D6S 28 
A1D6S O28  O2  O 0 1 N N N N N N -7.689 10.748 -29.605 7.383  0.590  1.261  O28  A1D6S 29 
A1D6S O29  O3  O 0 1 N N N N N N -7.958 9.964  -27.413 7.681  -0.704 -0.826 O29  A1D6S 30 
A1D6S S25  S1  S 0 1 N N N N N N -6.991 10.539 -28.351 6.945  -0.412 0.354  S25  A1D6S 31 
A1D6S H101 H1  H 0 0 N N N N N N 1.816  3.379  -27.081 -2.738 4.178  -0.002 H101 A1D6S 32 
A1D6S H152 H2  H 0 0 N N N N N N -4.973 6.899  -27.651 3.617  -1.745 -0.762 H152 A1D6S 33 
A1D6S H151 H3  H 0 0 N N N N N N -3.514 7.618  -26.888 3.148  -1.047 -2.331 H151 A1D6S 34 
A1D6S H202 H4  H 0 0 N N N N N N 1.456  9.371  -27.169 -3.885 -1.271 -2.116 H202 A1D6S 35 
A1D6S H201 H5  H 0 0 N N N N N N 1.799  9.409  -25.406 -5.318 -1.012 -1.091 H201 A1D6S 36 
A1D6S H211 H6  H 0 0 N N N N N N 0.268  11.411 -26.513 -5.268 -3.331 -1.956 H211 A1D6S 37 
A1D6S H212 H7  H 0 0 N N N N N N -1.028 10.177 -26.362 -3.660 -3.571 -1.232 H212 A1D6S 38 
A1D6S H242 H8  H 0 0 N N N N N N -1.568 8.081  -24.614 -3.454 -1.329 2.140  H242 A1D6S 39 
A1D6S H241 H9  H 0 0 N N N N N N -0.032 7.351  -24.036 -5.062 -1.047 1.432  H241 A1D6S 40 
A1D6S H262 H10 H 0 0 N N N N N N -1.188 11.649 -23.028 -4.724 -5.442 0.024  H262 A1D6S 41 
A1D6S H261 H11 H 0 0 N N N N N N -1.162 12.500 -24.610 -6.078 -5.069 1.117  H261 A1D6S 42 
A1D6S H263 H12 H 0 0 N N N N N N -2.142 11.008 -24.408 -6.320 -5.029 -0.646 H263 A1D6S 43 
A1D6S H061 H13 H 0 0 N N N N N N -0.067 3.097  -28.603 -0.288 3.773  -0.269 H061 A1D6S 44 
A1D6S H121 H14 H 0 0 N N N N N N -0.795 8.399  -26.629 -2.493 -1.635 -0.112 H121 A1D6S 45 
A1D6S H141 H15 H 0 0 N N N N N N -2.715 8.447  -29.012 2.669  1.122  -1.207 H141 A1D6S 46 
A1D6S H161 H16 H 0 0 N N N N N N -4.344 9.802  -27.055 5.637  -1.021 -1.942 H161 A1D6S 47 
A1D6S H162 H17 H 0 0 N N N N N N -5.799 8.837  -26.633 4.952  0.605  -2.184 H162 A1D6S 48 
A1D6S H181 H18 H 0 0 N N N N N N -4.197 10.219 -29.867 4.622  2.037  0.125  H181 A1D6S 49 
A1D6S H182 H19 H 0 0 N N N N N N -5.749 9.810  -30.672 5.134  1.176  1.598  H182 A1D6S 50 
A1D6S H191 H20 H 0 0 N N N N N N -5.366 7.404  -30.188 2.632  1.193  1.280  H191 A1D6S 51 
A1D6S H192 H21 H 0 0 N N N N N N -3.997 8.089  -31.127 3.319  -0.449 1.327  H192 A1D6S 52 
A1D6S H231 H22 H 0 0 N N N N N N -0.980 9.598  -23.002 -3.417 -3.604 1.167  H231 A1D6S 53 
A1D6S H232 H23 H 0 0 N N N N N N 0.782  9.335  -23.233 -4.846 -3.388 2.205  H232 A1D6S 54 
A1D6S H271 H24 H 0 0 N N N N N N -5.832 11.888 -26.714 6.061  -2.642 0.555  H271 A1D6S 55 
A1D6S H273 H25 H 0 0 N N N N N N -5.649 12.549 -28.374 7.443  -2.381 1.645  H273 A1D6S 56 
A1D6S H272 H26 H 0 0 N N N N N N -7.188 12.784 -27.478 5.846  -1.711 2.057  H272 A1D6S 57 
A1D6S H131 H27 H 0 0 N N N N N N -3.886 5.801  -28.904 1.185  -1.289 -0.495 H131 A1D6S 58 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
A1D6S C19 C18  SING N N 1  
A1D6S C19 C14  SING N N 2  
A1D6S C18 N17  SING N N 3  
A1D6S O28 S25  DOUB N N 4  
A1D6S N13 C14  SING N N 5  
A1D6S N13 C02  SING N N 6  
A1D6S C14 C15  SING N N 7  
A1D6S N01 C02  DOUB Y N 8  
A1D6S N01 C06  SING Y N 9  
A1D6S N17 S25  SING N N 10 
A1D6S N17 C16  SING N N 11 
A1D6S C02 N03  SING Y N 12 
A1D6S S25 C27  SING N N 13 
A1D6S S25 O29  DOUB N N 14 
A1D6S C06 C05  DOUB Y N 15 
A1D6S N03 C04  DOUB Y N 16 
A1D6S C15 C16  SING N N 17 
A1D6S C05 C04  SING Y N 18 
A1D6S C05 C10  SING N N 19 
A1D6S C04 N07  SING N N 20 
A1D6S C10 C09  DOUB N N 21 
A1D6S N07 C12  SING N N 22 
A1D6S N07 C08  SING N N 23 
A1D6S C20 C21  SING N N 24 
A1D6S C20 C12  SING N N 25 
A1D6S C21 N22  SING N N 26 
A1D6S C09 C08  SING N N 27 
A1D6S C09 C30  SING N N 28 
A1D6S C12 C24  SING N N 29 
A1D6S C08 O11  DOUB N N 30 
A1D6S C30 N31  TRIP N N 31 
A1D6S C24 C23  SING N N 32 
A1D6S N22 C26  SING N N 33 
A1D6S N22 C23  SING N N 34 
A1D6S C10 H101 SING N N 35 
A1D6S C15 H152 SING N N 36 
A1D6S C15 H151 SING N N 37 
A1D6S C20 H202 SING N N 38 
A1D6S C20 H201 SING N N 39 
A1D6S C21 H211 SING N N 40 
A1D6S C21 H212 SING N N 41 
A1D6S C24 H242 SING N N 42 
A1D6S C24 H241 SING N N 43 
A1D6S C26 H262 SING N N 44 
A1D6S C26 H261 SING N N 45 
A1D6S C26 H263 SING N N 46 
A1D6S C06 H061 SING N N 47 
A1D6S C12 H121 SING N N 48 
A1D6S C14 H141 SING N N 49 
A1D6S C16 H161 SING N N 50 
A1D6S C16 H162 SING N N 51 
A1D6S C18 H181 SING N N 52 
A1D6S C18 H182 SING N N 53 
A1D6S C19 H191 SING N N 54 
A1D6S C19 H192 SING N N 55 
A1D6S C23 H231 SING N N 56 
A1D6S C23 H232 SING N N 57 
A1D6S C27 H271 SING N N 58 
A1D6S C27 H273 SING N N 59 
A1D6S C27 H272 SING N N 60 
A1D6S N13 H131 SING N N 61 
# 
loop_
_pdbx_chem_comp_descriptor.comp_id 
_pdbx_chem_comp_descriptor.type 
_pdbx_chem_comp_descriptor.program 
_pdbx_chem_comp_descriptor.program_version 
_pdbx_chem_comp_descriptor.descriptor 
A1D6S InChI            InChI                1.06  "InChI=1S/C20H27N7O3S/c1-25-7-5-17(6-8-25)27-18-15(11-14(12-21)19(27)28)13-22-20(24-18)23-16-3-9-26(10-4-16)31(2,29)30/h11,13,16-17H,3-10H2,1-2H3,(H,22,23,24)" 
A1D6S InChIKey         InChI                1.06  XHOIOLGPJDOFQU-UHFFFAOYSA-N                                                                                                                                     
A1D6S SMILES_CANONICAL CACTVS               3.385 "CN1CCC(CC1)N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C#N"                                                                                                  
A1D6S SMILES           CACTVS               3.385 "CN1CCC(CC1)N2C(=O)C(=Cc3cnc(NC4CCN(CC4)[S](C)(=O)=O)nc23)C#N"                                                                                                  
A1D6S SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "CN1CCC(CC1)N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C#N"                                                                                                    
A1D6S SMILES           "OpenEye OEToolkits" 2.0.7 "CN1CCC(CC1)N2c3c(cnc(n3)NC4CCN(CC4)S(=O)(=O)C)C=C(C2=O)C#N"                                                                                                    
# 
_pdbx_chem_comp_identifier.comp_id           A1D6S 
_pdbx_chem_comp_identifier.type              "SYSTEMATIC NAME" 
_pdbx_chem_comp_identifier.program           "OpenEye OEToolkits" 
_pdbx_chem_comp_identifier.program_version   2.0.7 
_pdbx_chem_comp_identifier.identifier        "8-(1-methylpiperidin-4-yl)-2-[(1-methylsulfonylpiperidin-4-yl)amino]-7-oxidanylidene-pyrido[2,3-d]pyrimidine-6-carbonitrile" 
# 
loop_
_pdbx_chem_comp_audit.comp_id 
_pdbx_chem_comp_audit.action_type 
_pdbx_chem_comp_audit.date 
_pdbx_chem_comp_audit.processing_site 
A1D6S "Create component" 2024-03-15 PDBC 
A1D6S "Initial release"  2025-03-19 RCSB 
# 
